1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea

C29H30N6O6S2 — CID 174713891

IUPAC1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea
SMILESNCc1ccc(S(=O)(=O)NC(=O)NC(NC(=O)NS(=O)(=O)c2ccc(CN)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H30N6O6S2/c30-19-21-11-15-25(16-12-21)42(38,39)34-27(36)32-29(23-7-3-1-4-8-23,24-9-5-2-6-10-24)33-28(37)35-43(40,41)26-17-13-22(20-31)14-18-26/h1-18H,19-20,30-31H2,(H2,32,34,36)(H2,33,35,37)
InChIKeyGPVXEUHTOBWVPY-UHFFFAOYSA-N
MW622.73 g/mol
LogP2.18
Rot. Bonds10

About 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea

1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea (PubChem CID 174713891) has the molecular formula C29H30N6O6S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea
PubChem CID174713891
Molecular FormulaC29H30N6O6S2
Molecular Weight622.73 g/mol
Exact Mass622.17
IUPAC Name1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea
SMILESNCc1ccc(S(=O)(=O)NC(=O)NC(NC(=O)NS(=O)(=O)c2ccc(CN)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H30N6O6S2/c30-19-21-11-15-25(16-12-21)42(38,39)34-27(36)32-29(23-7-3-1-4-8-23,24-9-5-2-6-10-24)33-28(37)35-43(40,41)26-17-13-22(20-31)14-18-26/h1-18H,19-20,30-31H2,(H2,32,34,36)(H2,33,35,37)
InChIKeyGPVXEUHTOBWVPY-UHFFFAOYSA-N
XLogP2.18
TPSA202.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-(2-phenylpropan-2-yl)urea
CID 134113081
N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide
CID 110838915
N-[4-(aminomethyl)phenyl]sulfonyl-2,3-dihydro-1H-indene-2-carboxamide
CID 112521990
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
3-amino-N-[4-(2-aminoethyl)phenyl]sulfonylpropanamide
CID 110839421
1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-chloro-6-ethylphenyl)ethyl]urea
CID 174454675
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-ethyl-5-methylphenyl)ethyl]urea
CID 174454589
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
CID 59078044
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea (CID 174713891) is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea is NCc1ccc(S(=O)(=O)NC(=O)NC(NC(=O)NS(=O)(=O)c2ccc(CN)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea?
The InChIKey is GPVXEUHTOBWVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6S2/c30-19-21-11-15-25(16-12-21)42(38,39)34-27(36)32-29(23-7-3-1-4-8-23,24-9-5-2-6-10-24)33-28(37)35-43(40,41)26-17-13-22(20-31)14-18-26/h1-18H,19-20,30-31H2,(H2,32,34,36)(H2,33,35,37).
What are the key properties of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea?
1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea has a molecular weight of 622.73 g/mol, XLogP of 2.18, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea is sourced from PubChem (CID 174713891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).